4.2. Classes

4.2. Classes

ADMET Predictor offers two broad approaches to class generation:

The first is a manual approach, where you can create classes using arbitrary queries or compound selections.

CHEMISTRY>>Create Class Using Query

Allows you to append a single new class to the current set of classes (if any) using an arbitrary query. All compounds that match the query will be contained in the newly added class. The query is usually a specific scaffold, but is allowed to be any arbitrary query based on structure and/or property. Details of this approach are discussed in Create Class Using Query.

CHEMISTRY>>Create Class Using Selections...

Allows you to add a single new class comprised of the currently selected compounds. The new class will be appended to the set of existing classes, if any.

In the Automated approach to class generation, you select from among the class-generation routines available in the program. These routines automatically organize compounds into classes on the basis of common scaffolds. The automated approach is selected either by using the menu item CHEMISTRY>>Generate Classes or by clicking on the tree icon on the toolbar.

Once classes have been generated, you should navigate to the Classes tab from the list of Spreadsheet Tabs at the bottom of the spreadsheet. When the Classes tab is activated, a CLASSES menu will appears in the main menu bar. This menu provides a number of different options for further analysis of the classes.